2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C32H61N5O8 — CID 20603340

IUPAC2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCCCCCCCCCN(C)COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C32H61N5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-33(2)28-45-32(44)27-37-22-20-35(25-30(40)41)18-16-34(24-29(38)39)17-19-36(21-23-37)26-31(42)43/h3-28H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyQEIKGXBBNDPRSZ-UHFFFAOYSA-N
MW643.87 g/mol
LogP2.60
Rot. Bonds23

About 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 20603340) has the molecular formula C32H61N5O8 and a molecular weight of 643.87 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID20603340
Molecular FormulaC32H61N5O8
Molecular Weight643.87 g/mol
Exact Mass643.45
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCCCCCCCCCN(C)COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C32H61N5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-33(2)28-45-32(44)27-37-22-20-35(25-30(40)41)18-16-34(24-29(38)39)17-19-36(21-23-37)26-31(42)43/h3-28H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyQEIKGXBBNDPRSZ-UHFFFAOYSA-N
XLogP2.60
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.87
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-[hexyl(methyl)amino]acetic acid
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2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
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3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
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CID 67599225
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 20603340) is 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCCCCCCCN(C)COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QEIKGXBBNDPRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-33(2)28-45-32(44)27-37-22-20-35(25-30(40)41)18-16-34(24-29(38)39)17-19-36(21-23-37)26-31(42)43/h3-28H2,1-2H3,(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 643.87 g/mol, XLogP of 2.60, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 20603340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).